CID 3000932

Uc80

Structural Information

Molecular Formula
C15H11ClF3NO3S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCC(F)(F)F
InChI
InChI=1S/C15H11ClF3NO3S/c1-8-10(4-5-22-8)13(24)20-9-2-3-12(16)11(6-9)14(21)23-7-15(17,18)19/h2-6H,7H2,1H3,(H,20,24)
InChIKey
UQOGDBKXGXIKAS-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

377.01004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.01732 180.2
[M+Na]+ 399.99926 189.5
[M-H]- 376.00276 184.6
[M+NH4]+ 395.04386 194.1
[M+K]+ 415.97320 184.6
[M+H-H2O]+ 360.00730 172.2
[M+HCOO]- 422.00824 189.9
[M+CH3COO]- 436.02389 213.3
[M+Na-2H]- 397.98471 178.6
[M]+ 377.00949 183.7
[M]- 377.01059 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe